9 citations · 28 across the 4 of their papers we have counts for
4 papers
Continual Model of Medium IV: Calculation of analytical gradients for solvation energy over atomic coordinates
Oleg Kupervasser, N. E. Wanner
In the given paper we describe methods finding analytical gradients (derivatives) of solvation energy over atomic coordinates. It is made both for not polar energy and for the pola…
Continual Model of Medium II: Universal adaptive algorithm for triangulation of smooth molecular surface
Oleg Kupervasser, N. E. Wanner
In the given paper the algorithm describing original and universal principles of a triangulation of a smooth molecular surface: solvent excluding solvent (SES), received by primary…
Continual Model of Medium III: Calculation of analytical gradients of parameters of surface meshes on the molecular surfaces over atomic coordinates
Oleg Kupervasser, N. E. Wanner
The problem of finding of analytical gradients (derivatives over atoms coordinates) of solvation energies can be decomposed on two subtasks: at the first stage we search for parame…
Continual Model of Medium I: Algorithm for Formation of Smooth Molecular Surface
Oleg Kupervasser, N. E. Wanner
In this paper the full and exhaustive algorithm of formation of a smooth molecular Solvent Excluded Surface- SES, and also Solvent Accessible Surface- SAS is presented. These surfa…